2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione

C14H14O3 — CID 101408905

IUPAC2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
SMILESO=C(CCC1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C14H14O3/c15-12(10-4-2-1-3-5-10)7-6-11-13(16)8-9-14(11)17/h1-5,11H,6-9H2
InChIKeyXGOLGPGGXKDQQO-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.20
Rot. Bonds4

About 2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione

2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione (PubChem CID 101408905) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
PubChem CID101408905
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
SMILESO=C(CCC1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C14H14O3/c15-12(10-4-2-1-3-5-10)7-6-11-13(16)8-9-14(11)17/h1-5,11H,6-9H2
InChIKeyXGOLGPGGXKDQQO-UHFFFAOYSA-N
XLogP2.20
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 2751330
(2R)-2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 712460
2-(3-oxo-3-phenylpropyl)cycloheptan-1-one
CID 10824211
3-(3-oxo-3-phenylpropyl)pyrrolidin-2-one
CID 59078984
3-(1,3-dioxolan-2-yl)-1-phenylpropan-1-one
CID 2758705
(3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 10945999
3-(3,5-dimethylcyclohexyl)-1-phenylpropan-1-one
CID 64729150
2-benzoylcyclopentane-1,3-dione
CID 15625879
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
3-(azepan-4-yl)-1-phenylpropan-1-one
CID 142133654
2-cyclopentylsulfinyl-1-phenylethanone
CID 64639576
1,15-diphenylpentadecane-1,15-dione
CID 159981687

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione (CID 101408905) is 2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione is O=C(CCC1C(=O)CCC1=O)c1ccccc1.
What is the InChIKey of 2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione?
The InChIKey is XGOLGPGGXKDQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c15-12(10-4-2-1-3-5-10)7-6-11-13(16)8-9-14(11)17/h1-5,11H,6-9H2.
What are the key properties of 2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione?
2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione has a molecular weight of 230.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione is sourced from PubChem (CID 101408905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).